Mol:FLIFHXNF0012
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 34 0 0 0 0 0 0 0 0999 V2000 | + | 30 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.5334 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5334 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5334 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5334 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9771 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9771 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4208 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4208 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4208 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4208 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9771 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9771 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1355 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1355 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6918 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6918 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6918 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6918 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1355 0.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1355 0.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2479 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2479 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2479 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2479 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8427 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8427 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4375 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4375 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4375 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4375 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8427 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8427 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2479 0.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2479 0.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1355 -1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1355 -1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8491 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8491 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0317 -1.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0317 -1.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6918 -1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6918 -1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1107 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1107 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7495 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7495 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0108 0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0108 0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0706 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0706 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7502 2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7502 2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7113 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7113 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0317 1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0317 1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4253 -1.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4253 -1.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1398 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1398 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 9 17 1 0 0 0 0 | + | 9 17 1 0 0 0 0 |
| − | 7 18 2 0 0 0 0 | + | 7 18 2 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 19 17 1 0 0 0 0 | + | 19 17 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 6 22 1 0 0 0 0 | + | 6 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 1 1 0 0 0 0 | + | 24 1 1 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 13 29 1 0 0 0 0 | + | 13 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 33 -5.9273 3.4978 | + | M SBV 1 33 -5.9273 3.4978 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIFHXNF0012 | + | ID FLIFHXNF0012 |
| − | KNApSAcK_ID C00009981 | + | KNApSAcK_ID C00009981 |
| − | NAME Volubinol | + | NAME Volubinol |
| − | CAS_RN 93290-65-4 | + | CAS_RN 93290-65-4 |
| − | FORMULA C22H22O8 | + | FORMULA C22H22O8 |
| − | EXACTMASS 414.13146768 | + | EXACTMASS 414.13146768 |
| − | AVERAGEMASS 414.40528000000006 | + | AVERAGEMASS 414.40528000000006 |
| − | SMILES C(O2)C(O5)C(O)(C(=O)c(c53)ccc(O4)c(CC4C(CO)C)3)c(c21)cc(OC)c(O)c1 | + | SMILES C(O2)C(O5)C(O)(C(=O)c(c53)ccc(O4)c(CC4C(CO)C)3)c(c21)cc(OC)c(O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 34 0 0 0 0 0 0 0 0999 V2000
-1.5334 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4208 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4208 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 0.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8427 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4375 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4375 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8427 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 0.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 -1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8491 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0317 -1.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1107 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0706 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 -1.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
9 17 1 0 0 0 0
7 18 2 0 0 0 0
16 19 1 0 0 0 0
19 17 1 0 0 0 0
14 20 1 0 0 0 0
8 21 1 0 0 0 0
6 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 1 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
13 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 33
M SMT 1 OCH3
M SBV 1 33 -5.9273 3.4978
S SKP 8
ID FLIFHXNF0012
KNApSAcK_ID C00009981
NAME Volubinol
CAS_RN 93290-65-4
FORMULA C22H22O8
EXACTMASS 414.13146768
AVERAGEMASS 414.40528000000006
SMILES C(O2)C(O5)C(O)(C(=O)c(c53)ccc(O4)c(CC4C(CO)C)3)c(c21)cc(OC)c(O)c1
M END
